1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one

C23H23N5OS — CID 6413521

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
SMILESCCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H23N5OS/c1-3-19(22(29)28-14-8-10-15-9-4-6-12-17(15)28)30-23-24-21-20(25-26-23)16-11-5-7-13-18(16)27(21)2/h4-7,9,11-13,19H,3,8,10,14H2,1-2H3
InChIKeyZCUOEZLQXNRWIV-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.37
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one (PubChem CID 6413521) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
PubChem CID6413521
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
SMILESCCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H23N5OS/c1-3-19(22(29)28-14-8-10-15-9-4-6-12-17(15)28)30-23-24-21-20(25-26-23)16-11-5-7-13-18(16)27(21)2/h4-7,9,11-13,19H,3,8,10,14H2,1-2H3
InChIKeyZCUOEZLQXNRWIV-UHFFFAOYSA-N
XLogP4.37
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one (CID 6413521) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one is CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The InChIKey is ZCUOEZLQXNRWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-3-19(22(29)28-14-8-10-15-9-4-6-12-17(15)28)30-23-24-21-20(25-26-23)16-11-5-7-13-18(16)27(21)2/h4-7,9,11-13,19H,3,8,10,14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one has a molecular weight of 417.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 6413521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).